(3R,4S)-3-fluoro-4-methylsulfanylpiperidine-1-carboxylic acid

C7H12FNO2S — CID 141406616

IUPAC(3R,4S)-3-fluoro-4-methylsulfanylpiperidine-1-carboxylic acid
SMILESCS[C@H]1CCN(C(=O)O)C[C@H]1F
InChIInChI=1S/C7H12FNO2S/c1-12-6-2-3-9(7(10)11)4-5(6)8/h5-6H,2-4H2,1H3,(H,10,11)/t5-,6+/m1/s1
InChIKeyUNKWTXUMGKFXDB-RITPCOANSA-N
MW193.24 g/mol
LogP1.44
Rot. Bonds1

About (3R,4S)-3-fluoro-4-methylsulfanylpiperidine-1-carboxylic acid

(3R,4S)-3-fluoro-4-methylsulfanylpiperidine-1-carboxylic acid (PubChem CID 141406616) has the molecular formula C7H12FNO2S and a molecular weight of 193.24 g/mol. Its IUPAC name is (3R,4S)-3-fluoro-4-methylsulfanylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-fluoro-4-methylsulfanylpiperidine-1-carboxylic acid
PubChem CID141406616
Molecular FormulaC7H12FNO2S
Molecular Weight193.24 g/mol
Exact Mass193.06
IUPAC Name(3R,4S)-3-fluoro-4-methylsulfanylpiperidine-1-carboxylic acid
SMILESCS[C@H]1CCN(C(=O)O)C[C@H]1F
InChIInChI=1S/C7H12FNO2S/c1-12-6-2-3-9(7(10)11)4-5(6)8/h5-6H,2-4H2,1H3,(H,10,11)/t5-,6+/m1/s1
InChIKeyUNKWTXUMGKFXDB-RITPCOANSA-N
XLogP1.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.24
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-fluoro-4-methylsulfanylpiperidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-3-fluoro-4-methylsulfanylpiperidine-1-carboxylic acid (CID 141406616) is (3R,4S)-3-fluoro-4-methylsulfanylpiperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-fluoro-4-methylsulfanylpiperidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-3-fluoro-4-methylsulfanylpiperidine-1-carboxylic acid is CS[C@H]1CCN(C(=O)O)C[C@H]1F.
What is the InChIKey of (3R,4S)-3-fluoro-4-methylsulfanylpiperidine-1-carboxylic acid?
The InChIKey is UNKWTXUMGKFXDB-RITPCOANSA-N. The full InChI is InChI=1S/C7H12FNO2S/c1-12-6-2-3-9(7(10)11)4-5(6)8/h5-6H,2-4H2,1H3,(H,10,11)/t5-,6+/m1/s1.
What are the key properties of (3R,4S)-3-fluoro-4-methylsulfanylpiperidine-1-carboxylic acid?
(3R,4S)-3-fluoro-4-methylsulfanylpiperidine-1-carboxylic acid has a molecular weight of 193.24 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-fluoro-4-methylsulfanylpiperidine-1-carboxylic acid is sourced from PubChem (CID 141406616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).